[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

C29H39N6O8PSi — CID 56838084

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCC#N)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C29H39N6O8PSi/c1-7-15-39-44(38,40-16-11-14-30)42-23-21(17-36)41-28(24(23)43-45(5,6)29(2,3)4)35-19-33-22-25(31-18-32-26(22)35)34-27(37)20-12-9-8-10-13-20/h7-10,12-13,18-19,21,23-24,28,36H,1,11,15-17H2,2-6H3,(H,31,32,34,37)/t21-,23-,24-,28-,44?/m1/s1
InChIKeyRDJOMZHKDQSFAD-MUXRPOTISA-N
MW658.73 g/mol
LogP4.98
Rot. Bonds14

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (PubChem CID 56838084) has the molecular formula C29H39N6O8PSi and a molecular weight of 658.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
PubChem CID56838084
Molecular FormulaC29H39N6O8PSi
Molecular Weight658.73 g/mol
Exact Mass658.23
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCC#N)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C29H39N6O8PSi/c1-7-15-39-44(38,40-16-11-14-30)42-23-21(17-36)41-28(24(23)43-45(5,6)29(2,3)4)35-19-33-22-25(31-18-32-26(22)35)34-27(37)20-12-9-8-10-13-20/h7-10,12-13,18-19,21,23-24,28,36H,1,11,15-17H2,2-6H3,(H,31,32,34,37)/t21-,23-,24-,28-,44?/m1/s1
InChIKeyRDJOMZHKDQSFAD-MUXRPOTISA-N
XLogP4.98
TPSA179.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate with MolForge

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Related Compounds

benzoyl-CoA
CID 9543169
Benzyl-amp
CID 59310
PSB-12379 disodium
CID 122207761
N6-Benzoyladenosine
CID 11728391
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
CID 16745880
N(6)-benzoyl-cyclic AMP
CID 3036904
Ins49266
CID 91827342
N6-Benzyl Adenosine-5'-Diphosphate
CID 446795
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 162671776
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10575009
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 11583238
2-[(4-carboxamidophenyl)ethynyl]-N6-methoxyadenosine
CID 16115479

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (CID 56838084) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCC#N)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The InChIKey is RDJOMZHKDQSFAD-MUXRPOTISA-N. The full InChI is InChI=1S/C29H39N6O8PSi/c1-7-15-39-44(38,40-16-11-14-30)42-23-21(17-36)41-28(24(23)43-45(5,6)29(2,3)4)35-19-33-22-25(31-18-32-26(22)35)34-27(37)20-12-9-8-10-13-20/h7-10,12-13,18-19,21,23-24,28,36H,1,11,15-17H2,2-6H3,(H,31,32,34,37)/t21-,23-,24-,28-,44?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate has a molecular weight of 658.73 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is sourced from PubChem (CID 56838084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).